methyl 2-amino-3-fluorobenzoate

• ChemBase ID: 70603
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: C(=O)(c1c(c(ccc1)F)N)OC
• Canonical SMILES: COC(=O)c1cccc(c1N)F
• InChI: InChI=1S/C8H8FNO2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,10H2,1H3
• InChIKey: ISLOQGNBENYQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-fluorobenzoate
• IUPAC Traditional name: methyl 2-amino-3-fluorobenzoate
• Synonyms: Methyl 2-amino-3-fluorobenzoate

Database IDs

• CAS Number: 144851-82-1
• MDL Number: MFCD11870179
• PubChem SID: 162036318
• PubChem CID: 19432023

CALCULATED PROPERTIES

• Acid pKa: 14.871286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9404949
• LogD (pH = 7.4): 1.9404987
• Log P: 1.9404987
• Molar Refractivity: 43.0001 cm^3
• Polarizability: 15.633653 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%